Gaussian 09 GINC-KIMIK2075 CBGUSER 000071976 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.18009999999987 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,12,11,9,8,7,5,6,10,4,2,3,1/CRV:16.3,19.1/rA:52OOO1CCCCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s5;s7;s8;s2s3s4;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s2;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30348.inp" -scrdir="/scratch/" chk=000071976.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000071976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 6 10 47 10 5 6 10 7 21 22 23 24 8 25 26 9 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 18 43 44 19 45 46 20 48 49 50 51 52 1.4335 1.4334 1.3545 0.981 1.2218 1.498 1.5011 1.4701 1.5309 1.0972 1.0981 1.0826 1.0829 1.5319 1.0971 1.0968 1.5321 1.0969 1.0969 1.5303 1.0972 1.0973 1.5311 1.0966 1.0966 1.5301 1.0967 1.0966 1.5314 1.097 1.097 1.5323 1.0974 1.0974 1.5325 1.0974 1.0974 1.5307 1.0968 1.0968 1.5323 1.0969 1.097 1.5292 1.0972 1.0972 1.5212 1.096 1.096 1.0948 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 10 1 1 5 5 6 4 4 4 7 7 21 1 1 4 4 23 5 5 5 8 8 25 7 7 7 9 9 27 8 8 8 11 11 29 2 2 3 9 9 9 12 12 31 11 11 11 13 13 33 12 12 12 14 14 35 13 13 13 15 15 37 14 14 14 16 16 39 15 15 15 17 17 41 16 16 16 18 18 43 17 17 17 19 19 45 18 18 18 20 20 48 19 19 19 50 50 51 2 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 47 5 10 6 10 10 7 21 22 21 22 22 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 11 29 30 29 30 30 3 4 4 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 19 45 46 45 46 46 20 48 49 48 49 49 50 51 52 51 52 52 111.9595 113.2882 113.5663 118.6517 117.8721 119.8183 113.3107 109.1834 110.007 109.3969 108.6858 105.996 117.4915 117.3606 119.0208 119.1083 114.2552 112.9484 109.3822 109.4626 109.2046 109.2009 106.4324 113.2992 109.0816 109.2436 109.096 109.0937 106.8227 113.401 109.0488 108.9239 109.313 109.1803 106.7594 125.0085 112.3847 122.6067 111.2136 109.3841 109.5726 109.7737 109.6141 107.1947 111.2031 109.7073 109.6675 109.4064 109.5794 107.1894 113.4003 109.2916 109.3849 108.8695 108.9234 106.7556 115.7708 108.8221 108.5965 108.4562 108.4847 106.3074 115.9105 108.3091 108.5853 108.7551 108.5656 106.3016 113.3681 109.1571 108.8229 109.0923 109.4125 106.7769 113.3378 109.2363 109.0928 109.2975 108.8881 106.7786 113.5263 108.7747 109.1559 109.3134 109.1322 106.7141 111.3514 109.775 109.7832 109.1319 109.439 107.2675 110.9835 111.0246 110.2365 108.3224 108.0946 108.0737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 47 47 1 1 1 6 6 6 10 10 10 5 5 10 10 1 1 5 5 6 6 4 4 4 21 21 21 22 22 22 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 13 13 13 37 37 37 38 38 38 14 14 14 39 39 39 40 40 40 15 15 15 41 41 41 42 42 42 16 16 16 43 43 43 44 44 44 17 17 17 45 45 45 46 46 46 18 18 18 48 48 48 49 49 49 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 3 4 7 21 22 7 21 22 7 21 22 23 24 23 24 2 3 2 3 2 3 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 18 43 44 18 43 44 18 43 44 19 45 46 19 45 46 19 45 46 20 48 49 20 48 49 20 48 49 50 51 52 50 51 52 50 51 52 -0.0095 -179.9169 150.001 -87.8041 28.1206 84.4851 -153.32 -37.3954 -73.9425 48.2523 164.177 -5.0536 -152.8962 152.9456 5.103 -125.9885 54.1015 98.0715 -81.8385 -60.0963 119.9937 -177.0642 -55.2184 61.0371 60.8599 -177.2944 -61.0389 -54.4484 67.3974 -176.3471 -179.5322 -57.8047 58.6263 58.5222 -179.7503 -63.3193 -57.4864 64.2411 -179.3279 178.9495 -58.9998 57.1594 57.23 179.2807 -64.5601 -59.1252 62.9255 179.0846 -178.7053 59.8771 -57.3616 59.3912 -62.0264 -179.2651 -57.0584 -178.476 64.2853 -178.4292 -57.263 60.2139 -57.2395 63.9267 -178.5964 60.2513 -178.5824 -61.1056 -179.7121 -58.055 58.4937 58.9456 -179.3973 -62.8486 -58.3037 63.3534 179.9021 179.1367 56.7272 -58.5935 57.2438 -65.1657 179.5136 -58.8119 178.7786 63.4579 177.6581 -59.8442 55.192 -59.7388 62.759 177.7952 55.3289 177.8267 -67.1371 176.7679 54.944 -61.2397 54.5059 -67.3179 176.4983 -60.7557 177.4204 61.2367 176.3149 -61.5608 54.8195 -61.8251 60.2992 176.6795 54.6518 176.7761 -66.8437 -178.8189 59.2443 -56.8371 59.091 -62.8459 -178.9273 -57.2087 -179.1455 64.773 -176.932 -55.9683 61.7121 -55.2953 65.6685 -176.6511 61.0731 -177.9632 -60.2828 -60.1301 60.4085 -179.8606 178.5304 -60.931 58.7999 61.4262 -178.0352 -58.3043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 298 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 83952 LenC2= 11235 LenP2D= 34598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.94D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00328 0.00338 0.00340 0.00343 0.00347 0.00351 0.00357 0.00359 0.00366 0.00376 0.00385 0.00474 0.00513 0.00562 0.02110 0.02215 0.02989 0.03432 0.03438 0.03440 0.03444 0.03450 0.03452 0.03454 0.03457 0.03471 0.03539 0.03569 0.03750 0.03978 0.04290 0.04343 0.04774 0.04794 0.04799 0.04800 0.04803 0.04805 0.04807 0.04807 0.04809 0.04810 0.04850 0.04868 0.05063 0.05531 0.05615 0.08238 0.08392 0.08438 0.08439 0.08455 0.08457 0.08457 0.08459 0.08460 0.08463 0.08466 0.08467 0.08549 0.10459 0.12133 0.12250 0.12273 0.12278 0.12285 0.12295 0.12296 0.12297 0.12298 0.12300 0.12301 0.12307 0.12405 0.14982 0.15986 0.16001 0.16004 0.16029 0.16349 0.17463 0.21681 0.21894 0.21907 0.21909 0.21910 0.21910 0.21911 0.21914 0.21920 0.21950 0.22098 0.22366 0.22533 0.22607 0.24858 0.25366 0.26975 0.27827 0.29204 0.29220 0.29225 0.29243 0.29276 0.29305 0.29352 0.29386 0.29409 0.29490 0.29748 0.29929 0.30787 0.32788 0.33429 0.33959 0.33969 0.33977 0.33979 0.33986 0.33988 0.33992 0.34000 0.34003 0.34014 0.34016 0.34018 0.34022 0.34026 0.34031 0.34036 0.34043 0.34047 0.34057 0.34059 0.34098 0.34120 0.34129 0.34156 0.34228 0.34259 0.34278 0.34310 0.35193 0.35681 0.35822 0.39412 0.50087 0.51443 0.95940 RFO step: Lambda=-6.65536673D-08. 1 2 0.00061224 0.00000017 0.00000015 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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2.92020 2.09815 2.09823 2.92040 2.09814 2.09826 2.92048 2.09818 2.09822 2.92047 2.09826 2.09832 2.92136 2.09828 2.09828 2.91803 2.09626 2.09627 2.09108 2.09110 2.08947 1.90644 2.02313 1.96489 2.11060 2.01917 2.07940 1.96927 1.90684 1.88121 1.91007 1.91929 1.87463 2.00331 2.00024 2.04868 2.08703 2.04172 1.95919 1.91357 1.90823 1.90730 1.90624 1.86700 1.97255 1.90603 1.90967 1.90782 1.90826 1.85586 1.97656 1.90843 1.90652 1.90636 1.90730 1.85471 2.13533 1.96884 2.17901 1.97790 1.90686 1.90728 1.90677 1.90685 1.85410 1.97829 1.90708 1.90710 1.90642 1.90690 1.85393 1.97884 1.90713 1.90641 1.90681 1.90675 1.85373 1.97871 1.90709 1.90680 1.90681 1.90656 1.85371 1.97910 1.90697 1.90643 1.90680 1.90674 1.85360 1.97870 1.90715 1.90683 1.90674 1.90665 1.85359 1.97939 1.90682 1.90645 1.90670 1.90669 1.85358 1.97843 1.90832 1.90810 1.90561 1.90569 1.85352 1.97259 1.90464 1.90459 1.91201 1.91211 1.85412 1.93662 1.93664 1.94752 1.87748 1.88143 1.88134 -0.07129 3.06776 2.67300 -1.48134 0.55047 1.48078 -2.67355 -0.64174 -1.25345 0.87540 2.90721 -0.01660 -2.66638 2.70389 0.05411 -0.94449 2.19449 2.95642 -0.18780 0.21448 -2.92973 -3.09313 -0.96982 1.07183 1.06303 -3.09685 -1.05519 -0.99228 1.13102 -3.11051 -3.12815 -1.00054 1.02425 1.02816 -3.12742 -1.10263 -1.00878 1.11883 -3.13957 -3.12513 -0.99494 1.02804 1.03145 -3.12155 -1.09856 -0.99354 1.13665 -3.12356 -3.13507 1.01763 -1.00417 1.01676 -1.11372 -3.13552 -1.00550 -3.13598 1.12540 -3.12998 -0.99951 1.02210 -0.99944 1.13102 -3.13054 1.02207 -3.13065 -1.10903 -3.13915 -1.00777 1.01325 1.01320 -3.13860 -1.11758 -1.00794 1.12344 -3.13872 -3.13497 1.01695 -1.00424 1.01665 -1.11462 -3.13580 -1.00438 -3.13565 1.12635 -3.14132 -1.00988 1.01091 -1.00990 1.12154 -3.14086 1.01100 -3.14075 -1.11996 -3.13782 1.01415 -1.00695 1.01384 -1.11738 -3.13848 -1.00703 -3.13825 1.12383 3.14096 -1.01083 1.00986 -1.01078 1.12061 3.14130 1.01000 3.14139 -1.12111 -3.14011 1.01264 -1.00974 1.01161 -1.11882 -3.14120 -1.00915 -3.13958 1.12123 3.14116 -1.01002 1.00908 -1.01008 1.12192 3.14102 1.00945 3.14145 -1.12264 -1.04227 1.04400 -3.14078 3.11305 -1.08386 1.01454 1.08559 -3.11132 -1.01291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000010 0.002408 0.000612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.051107e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 6 10 47 10 5 6 10 7 21 22 23 24 8 25 26 9 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 18 43 44 19 45 46 20 48 49 50 51 52 1.5278 1.5009 1.3977 0.9949 1.2514 1.5185 1.5041 1.5119 1.5487 1.1058 1.1065 1.0979 1.0947 1.5448 1.1097 1.1073 1.5448 1.1096 1.1104 1.5452 1.1103 1.1099 1.5453 1.1104 1.1101 1.5453 1.1103 1.1102 1.5454 1.1102 1.1104 1.5453 1.1103 1.1103 1.5454 1.1103 1.1103 1.5454 1.1103 1.1103 1.5454 1.1104 1.1104 1.5459 1.1104 1.1104 1.5441 1.1093 1.1093 1.1066 1.1066 1.1057 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 10 1 1 5 5 6 4 4 4 7 7 21 1 1 4 4 23 5 5 5 8 8 25 7 7 7 9 9 27 8 8 8 11 11 29 2 2 3 9 9 9 12 12 31 11 11 11 13 13 33 12 12 12 14 14 35 13 13 13 15 15 37 14 14 14 16 16 39 15 15 15 17 17 41 16 16 16 18 18 43 17 17 17 19 19 45 18 18 18 20 20 48 19 19 19 50 50 51 2 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 47 5 10 6 10 10 7 21 22 21 22 22 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 11 29 30 29 30 30 3 4 4 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 19 45 46 45 46 46 20 48 49 48 49 49 50 51 52 51 52 52 109.2206 115.8966 112.5901 120.9161 115.6944 119.1572 112.8314 109.2539 107.7856 109.4393 109.9623 107.4126 114.8007 114.6082 117.3931 119.5768 116.9577 112.2516 109.6341 109.3361 109.2796 109.2195 106.9772 113.0178 109.2098 109.4184 109.3093 109.3337 106.332 113.2483 109.3451 109.2359 109.2267 109.2811 106.2656 122.3454 112.8078 124.8468 113.3268 109.2543 109.2784 109.25 109.2562 106.2296 113.3487 109.2674 109.2707 109.2291 109.2578 106.2197 113.3794 109.2718 109.2298 109.2525 109.2472 106.2101 113.3714 109.2691 109.2515 109.2518 109.2366 106.2109 113.3926 109.2615 109.2292 109.2528 109.2488 106.2047 113.3722 109.2719 109.2524 109.2487 109.2431 106.2023 113.4109 109.2538 109.2315 109.2468 109.2442 106.201 113.3553 109.3389 109.3266 109.1848 109.188 106.1977 113.023 109.1264 109.1242 109.5503 109.557 106.232 110.9606 110.9631 111.5847 107.5705 107.7976 107.7923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 47 47 1 1 1 6 6 6 10 10 10 5 5 10 10 1 1 5 5 6 6 4 4 4 21 21 21 22 22 22 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 13 13 13 37 37 37 38 38 38 14 14 14 39 39 39 40 40 40 15 15 15 41 41 41 42 42 42 16 16 16 43 43 43 44 44 44 17 17 17 45 45 45 46 46 46 18 18 18 48 48 48 49 49 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 3 4 7 21 22 7 21 22 7 21 22 23 24 23 24 2 3 2 3 2 3 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 18 43 44 18 43 44 18 43 44 19 45 46 19 45 46 19 45 46 20 48 49 20 48 49 20 48 49 50 51 52 50 51 52 50 51 -4.0646 175.8161 153.1381 -84.8869 31.5325 84.8539 -153.171 -36.7517 -71.8326 50.1424 166.5618 -0.9997 -152.7854 154.8975 3.1119 -54.1191 125.7582 169.401 -10.7218 12.2807 -167.8421 -177.2303 -55.5801 61.4034 60.8992 -177.4507 -60.4671 -56.864 64.7862 -178.2303 -179.2212 -57.3183 58.6944 58.9262 -179.1709 -63.1581 -57.7881 64.1148 -179.8725 -179.0407 -56.9894 58.9174 59.1123 -178.8364 -62.9296 -56.9089 65.1424 -178.9508 -179.6373 58.2939 -57.5429 58.2453 -63.8235 -179.6603 -57.6207 -179.6895 64.4737 -179.3312 -57.2648 58.5631 -57.26 64.8064 -179.3657 58.5621 -179.3715 -63.5436 -179.8599 -57.7392 58.0569 58.0524 -179.827 -64.0308 -57.7471 64.3736 -179.8302 -179.6067 58.2809 -57.5268 58.2618 -63.8505 -179.6582 -57.5332 -179.6456 64.5467 -179.9846 -57.862 57.9216 -57.8626 64.26 -179.9564 57.9272 -179.9503 -64.1667 -179.7674 58.1216 -57.6778 58.1052 -64.0058 -179.8052 -57.6845 -179.7955 64.4051 179.9796 -57.8986 57.8775 -57.8964 64.2253 180.0014 57.8849 180.0067 -64.2173 -179.9163 58.0177 -57.8551 57.958 -64.1079 -179.9808 -57.8213 -179.8873 64.2399 179.9617 -57.8834 57.7998 -57.8865 64.2684 179.9516 57.8233 179.9782 -64.3386 -59.6949 59.8397 -179.9301 178.3879 -62.0774 58.1527 62.2243 -178.2411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -2.6865 -1.1493 -2.3444 3.7462 -163.0282 -119.6216 -126.8458 -11.5005 -21.1874 -1.0797 -26.5296 16.8769 9.6528 -11.5005 -21.1874 -1.0797 -184.9577 -33.8226 -1.5566 81.0735 -86.8665 -162.5809 37.7085 7.9219 -8.0587 15.2038 -34533.2889 -552.3321 -443.8366 -910.9994 -1491.7067 -258.2389 4.1791 -27.7683 -17.0504 -4975.9649 -5249.3953 -198.8164 32.0958 -68.3070 45.0597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,12,11,9,8,7,5,6,10,4,2,3,1/CRV:16.3,19.1/rA:52OOO1CCCCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s5;s7;s8;s2s3s4;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s2;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6060877 0.0422579 0.0418536 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 235 236 236 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 83952 LenC2= 11141 LenP2D= 34262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.02D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 234 234 234 234 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -890.861236461012 -891.067022529096 -0.205786068083 -891.262151924394 -0.195129395298 -889.586494461092 1.675657463302 -891.239823708466 -1.653329247374 -891.438477724100 -0.198654015634 -891.438611603068 -0.000133878968 -891.439360061976 -0.000748458908 -891.439403388563 -0.000043326587 -891.439307438706 0.000095949857 -891.439305940581 0.000001498125 -891.439308524612 -0.000002584032 -891.439308695852 -0.000000171240 -891.439308872677 -0.000000176825 -891.439308877671 -0.000000004994 -891.439308877713 -0.000000000042 -891.439308877730 -0.000000000017 -891.439308878 17 8.881786268990e+02 -4.892453279597e+03 1.704819773492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230910 IEndB= 230910 NGot= 402653184 MDV= 402508875 LenX= 402508875 LenY= 402438738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05693488e+00 -4.52153100e-01 -9.22359654e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.048551092 0.032995509 0.030738770 -0.010981872 -0.011383246 -0.025775408 0.020663183 -0.018383122 0.035664507 -0.024371827 0.011147147 -0.016948711 -0.014943432 -0.003503610 0.006436117 -0.016157957 -0.013595225 -0.024786332 -0.002402286 -0.001398383 0.000377708 0.000913580 -0.002340353 -0.001388720 0.004370357 0.002745673 0.003536188 -0.004314222 0.011805614 -0.003260866 0.003317942 -0.006032602 -0.006672561 -0.003469553 0.006590357 0.006038348 -0.007190076 -0.001989381 -0.000673683 -0.003655363 -0.003722681 -0.004770889 0.002615645 0.003708548 0.004596877 0.004446506 -0.000487272 0.000005743 0.000250399 0.000098494 -0.002736622 0.004282975 0.002303996 0.003937202 0.002775207 -0.002883617 -0.002337935 -0.005965344 0.001590330 0.001231270 0.000358651 -0.001186011 0.007553744 0.004278203 0.005452212 -0.002420093 -0.005999849 0.009039083 -0.002354666 0.008006233 -0.004594410 -0.005075255 0.000355611 0.000725499 -0.007481598 -0.000641387 -0.007667363 -0.000163388 -0.000185479 -0.000354607 0.008374839 -0.000094508 0.008562678 0.000002252 -0.000349762 0.000541658 -0.008031753 -0.000000113 -0.008083069 0.000081792 -0.001024925 0.008016347 -0.000197583 -0.000310237 -0.000527416 0.007935283 0.000547937 0.000344918 -0.008072522 0.000575808 -0.007938706 0.000429655 0.000566898 -0.000098023 0.008468955 0.000348594 0.008348184 -0.000341052 0.000866508 -0.008778773 0.000089712 0.000472907 0.000115928 -0.008946171 -0.000744254 -0.000392946 0.008922175 -0.000658358 0.008773332 0.000233991 0.000293232 -0.008797065 -0.000690191 -0.000712710 0.000850739 -0.008552236 -0.000143892 -0.001379733 0.008140020 -0.000027649 0.008548430 0.000995346 -0.000675409 -0.008332570 -0.000699088 -0.000005418 0.001315017 -0.008037137 0.003816252 -0.011891935 0.003749916 0.001055978 -0.000462643 0.008211446 0.000596781 0.008121732 0.000809362 -0.000830390 0.000759128 -0.007288082 -0.000433325 -0.007295584 -0.000201826 -0.008036880 0.000999798 0.001343148 0.048551092 0.009034392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -891.462650196506 -891.462676877906 -0.000026681400 -891.462675734093 0.000001143812 -891.462677073699 -0.000001339606 -891.462677073377 0.000000000322 -891.462677078822 -0.000000005445 -891.462677079300 -0.000000000477 -891.462677079327 -0.000000000027 -891.462677079 8 8.868132321349e+02 -4.854488108503e+03 1.686852451323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230910 IEndB= 230910 NGot= 402653184 MDV= 402508875 LenX= 402508875 LenY= 402438738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822563 -18.788042 -18.780060 -10.050638 -9.983570 -9.960029 -9.906061 -9.896452 -9.890642 -9.887178 -9.885194 -9.884492 -9.883987 -9.883140 -9.882636 -9.882258 -9.882073 -9.881868 -9.881741 -9.876480 -1.030950 -0.974624 -0.949455 -0.737579 -0.727398 -0.716870 -0.701527 -0.682453 -0.661446 -0.640338 -0.616379 -0.606698 -0.587890 -0.557739 -0.531122 -0.519945 -0.513714 -0.510288 -0.504767 -0.503098 -0.472426 -0.441947 -0.429258 -0.422102 -0.416257 -0.411264 -0.410059 -0.394723 -0.380414 -0.377818 -0.375907 -0.374163 -0.364728 -0.360122 -0.356444 -0.350997 -0.344035 -0.339201 -0.332637 -0.325110 -0.314831 -0.310439 -0.306584 -0.297939 -0.293775 -0.288791 -0.283563 -0.282872 -0.281406 -0.276514 -0.276083 -0.272842 -0.271950 -0.271401 -0.268705 -0.267784 -0.249034 -0.246735 -0.223463 -0.081014 0.021788 0.028529 0.062910 0.083734 0.087086 0.087697 0.090771 0.094082 0.096881 0.100423 0.109685 0.110916 0.117707 0.121256 0.128912 0.136197 0.138093 0.146401 0.147944 0.149898 0.153592 0.159009 0.160864 0.164309 0.165226 0.169673 0.177595 0.178006 0.181882 0.184669 0.187459 0.192261 0.193369 0.194823 0.198510 0.200262 0.201865 0.203301 0.210111 0.211163 0.217320 0.227280 0.232469 0.234742 0.237808 0.241505 0.245606 0.248305 0.252420 0.262272 0.269656 0.276325 0.279874 0.281853 0.289536 0.295641 0.300996 0.306191 0.309126 0.310313 0.311677 0.312091 0.315939 0.326386 0.332768 0.335655 0.342243 0.359011 0.363701 0.366143 0.370391 0.376206 0.385136 0.390486 0.391299 0.395176 0.400899 0.418616 0.425983 0.434210 0.445512 0.453586 0.454982 0.463887 0.466966 0.476792 0.485983 0.488787 0.500640 0.509052 0.515247 0.522212 0.525848 0.530654 0.541631 0.554184 0.556904 0.560932 0.569631 0.585738 0.606845 0.634212 0.638466 0.665844 0.733768 0.739339 0.752066 0.779138 0.787383 0.817111 0.834744 0.837977 0.851391 0.862578 0.869796 0.890338 0.915106 0.920213 0.943744 0.952084 0.961873 0.965557 0.968039 0.977270 0.986068 0.993211 0.997455 1.008548 1.017149 1.022025 1.029743 1.041111 1.043675 1.083925 1.086476 1.102385 1.116976 1.122599 1.124757 1.147401 1.150352 1.161634 1.164911 1.168758 1.171379 1.176207 1.179014 1.185521 1.187454 1.189330 1.201427 1.214629 1.236688 1.274597 1.296394 1.352614 1.373290 1.413650 1.465795 1.522882 1.574933 1.579995 1.653745 1.727569 22.357120 22.488776 22.511466 22.529682 22.559356 22.579693 22.594441 22.609787 22.628071 22.645493 22.660614 22.673603 22.682621 22.687756 22.694256 22.696662 22.697371 41.442565 41.507100 41.538234 29.115970 29.117658 29.116884 15.956519 15.956271 15.956502 15.956366 15.957884 15.958058 15.958059 15.958101 15.958933 15.958112 15.958136 15.958136 15.958270 15.958092 15.958353 15.957859 15.957732 2.489003 2.333209 2.852436 1.390878 1.338374 1.372855 1.414915 1.472414 1.538202 1.532346 1.479708 1.760738 1.489819 1.529518 1.591773 1.463528 1.317588 1.165072 1.249653 1.264777 1.453485 1.746177 0.825925 0.846861 1.912481 1.593584 0.987629 0.921328 1.182816 1.160054 1.029898 1.261702 1.261243 1.666192 1.208647 1.546066 1.316736 1.496459 1.200778 1.215264 1.191560 1.361845 1.253570 1.223026 1.248353 1.909207 1.271546 1.323149 1.616804 1.161105 1.145552 1.306039 1.341769 1.145446 1.022742 1.004930 2.351496 1.639935 2.376514 2.408473 1.938948 1.629097 2.260638 0.955286 1.052193 0.925019 1.101705 1.033271 1.210299 1.114531 1.055726 1.181855 1.734712 1.217973 1.239871 1.371227 1.237388 1.013449 1.293870 1.048626 1.086461 1.349019 1.312171 1.080082 1.123075 1.250835 1.274459 1.400481 0.843703 1.332884 1.173728 1.108270 1.105786 1.328044 1.273609 1.136434 1.219306 1.120994 1.392700 1.231215 1.253516 1.450736 1.568900 1.498605 1.346775 1.614451 1.623812 1.694913 1.459212 1.429186 1.495106 1.762922 2.029262 1.266811 1.581614 1.497095 1.629243 1.136791 1.197240 1.138132 1.111334 1.578724 1.297022 1.419637 1.370031 1.664610 1.854413 1.513200 1.817918 1.560883 1.791356 1.916010 2.164281 1.604470 1.702699 1.771624 1.954829 2.294738 1.895884 2.250668 2.132574 1.854540 2.248400 1.936289 2.212272 1.964266 2.716978 1.644863 2.739868 2.795369 2.845775 2.321056 2.069221 1.553932 2.191743 1.307254 1.878118 1.318534 1.479937 2.125529 2.486164 2.274346 2.023882 1.996203 2.398675 2.316514 2.473349 2.550854 2.671902 2.734987 2.718774 2.930447 2.931979 2.770738 2.793843 3.021039 2.881034 2.787650 3.117690 3.057778 3.084670 2.464167 3.045635 2.908458 3.071415 3.118625 2.455105 3.073834 2.843719 3.071276 3.071624 3.046402 2.486745 2.550695 2.575046 2.646117 2.645637 2.555650 2.595009 2.671799 2.653558 2.629509 2.813791 2.580560 2.796803 2.572276 2.572748 2.572287 2.566643 2.588718 2.596773 2.715195 2.654452 2.824526 2.737279 2.765430 2.893109 2.794629 2.820930 2.851336 4.397994 3.220136 5.228604 5.246029 57.413374 57.416100 57.401692 57.416320 57.416598 57.412562 57.405889 57.406529 57.404813 57.399768 57.392644 57.385525 57.378181 57.376172 57.372614 57.374811 57.372045 105.854530 105.844765 105.839988 8.868132321350D+02 PT6054.800S Thu Jun 8 04:52:07 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13259 0.85899 0.97097 0.95623 1.18143 1.18314 1.00433 0.35597 0.36638 0.23502 1.13231 0.85941 0.95390 0.86604 1.24640 1.02659 1.20138 0.48052 0.21113 0.41053 1.13251 0.85916 0.97857 0.84193 1.02185 1.29449 1.07409 0.31536 0.42135 0.25092 1.17424 0.81385 0.76758 0.40045 0.85332 0.84350 0.91290 -0.03911 -0.06325 -0.02767 1.17422 0.81410 0.72645 0.64303 0.85885 0.92056 0.91829 0.03992 0.20874 0.20370 1.17428 0.81418 0.76268 0.62381 0.90110 0.92595 0.81505 0.16799 0.17949 0.07902 1.17425 0.81420 0.72389 0.60938 0.85970 0.91147 0.90562 0.04870 0.17758 0.17369 1.17426 0.81419 0.72441 0.60736 0.86542 0.90449 0.90446 0.03853 0.18069 0.17457 1.17427 0.81419 0.72467 0.60544 0.86695 0.90454 0.90172 0.04826 0.18192 0.18019 1.17451 0.81381 0.80959 0.22131 0.77525 0.90117 0.81699 0.17381 0.13987 0.11493 1.17426 0.81419 0.72508 0.60398 0.86728 0.90397 0.90275 0.04961 0.18199 0.17970 1.17427 0.81419 0.72519 0.60321 0.86750 0.90275 0.90339 0.04927 0.17998 0.17916 1.17427 0.81419 0.72498 0.60336 0.86669 0.90276 0.90406 0.04776 0.17984 0.17953 1.17427 0.81418 0.72465 0.60365 0.86639 0.90311 0.90333 0.04718 0.18104 0.17850 1.17427 0.81419 0.72486 0.60332 0.86565 0.90449 0.90218 0.04627 0.18080 0.17537 1.17427 0.81419 0.72524 0.60272 0.86606 0.90683 0.90021 0.04690 0.18386 0.17188 1.17427 0.81420 0.72551 0.60186 0.86663 0.90866 0.89768 0.04417 0.18221 0.16830 1.17428 0.81421 0.72641 0.59644 0.86694 0.90698 0.89732 0.03708 0.17545 0.16400 1.17426 0.81426 0.72626 0.58872 0.86356 0.90833 0.90301 0.04998 0.17750 0.16643 1.17422 0.81433 0.72689 0.66868 0.89544 0.91400 0.91259 0.17238 0.21373 0.20885 0.51539 0.24260 0.51288 0.26247 0.52015 0.26255 0.51932 0.25527 0.51869 0.26701 0.51931 0.26949 0.51909 0.27723 0.51945 0.27815 0.51947 0.27767 0.51932 0.27840 0.51944 0.27670 0.51937 0.27573 0.51941 0.27830 0.51938 0.27701 0.51938 0.28150 0.51941 0.28047 0.51943 0.28404 0.51942 0.28592 0.51935 0.28603 0.51932 0.28550 0.51928 0.28403 0.51919 0.28475 0.51919 0.28350 0.51913 0.28773 0.51900 0.29021 0.51899 0.28765 0.47769 0.13786 0.51952 0.28003 0.51951 0.27900 0.51566 0.27268 0.51565 0.27235 0.51627 0.26619 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 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0.60684 0.63421 0.63847 0.66584 0.73377 0.73934 0.75207 0.77914 0.78738 0.81711 0.83474 0.83798 0.85139 0.86258 0.86980 0.89034 0.91511 0.92021 0.94374 0.95208 0.96187 0.96556 0.96804 0.97727 0.98607 0.99321 0.99746 1.00855 1.01715 1.02203 1.02974 1.04111 1.04368 1.08393 1.08648 1.10239 1.11698 1.12260 1.12476 1.14740 1.15035 1.16163 1.16491 1.16876 1.17138 1.17621 1.17901 1.18552 1.18745 1.18933 1.20143 1.21463 1.23669 1.27460 1.29639 1.35261 1.37329 1.41365 1.46580 1.52288 1.57493 1.58000 1.65375 1.72757 22.35712 22.48878 22.51147 22.52968 22.55936 22.57969 22.59444 22.60979 22.62807 22.64549 22.66061 22.67360 22.68262 22.68776 22.69426 22.69666 22.69737 41.44257 41.50710 41.53823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82256 -18.78804 -18.78006 -10.05064 -9.98357 -9.96003 -9.90606 -9.89645 -9.89064 -9.88718 -9.88519 -9.88449 -9.88399 -9.88314 -9.88264 -9.88226 -9.88207 -9.88187 -9.88174 -9.87648 -1.03095 -0.97462 -0.94945 -0.73758 -0.72740 -0.71687 -0.70153 -0.68245 -0.66145 -0.64034 -0.61638 -0.60670 -0.58789 -0.55774 -0.53112 -0.51994 -0.51371 -0.51029 -0.50477 -0.50310 -0.47243 -0.44195 -0.42926 -0.42210 -0.41626 -0.41126 -0.41006 -0.39472 -0.38041 -0.37782 -0.37591 -0.37416 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6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13277 0.85885 0.98190 0.97272 1.12456 1.17237 0.99673 0.36692 0.39598 0.27245 1.13236 0.85938 0.95406 0.89013 1.14173 1.09620 1.20882 0.37101 0.31157 0.44999 1.13255 0.85913 0.97852 0.85248 1.13525 1.19060 1.04544 0.38484 0.33638 0.30582 1.17443 0.81383 0.76146 0.48935 0.82984 0.81386 0.89893 -0.03182 -0.02318 -0.02537 1.17426 0.81415 0.72251 0.67006 0.84410 0.91732 0.91620 0.03782 0.18877 0.18641 1.17440 0.81416 0.76342 0.65357 0.87303 0.91802 0.80649 0.15137 0.17795 0.08336 1.17429 0.81421 0.72258 0.62838 0.84932 0.91266 0.89369 0.05502 0.18669 0.16678 1.17430 0.81422 0.72344 0.62237 0.85687 0.89812 0.89790 0.03986 0.17893 0.17234 1.17431 0.81421 0.72322 0.62108 0.85865 0.89885 0.89449 0.04970 0.18003 0.17484 1.17466 0.81384 0.81011 0.23446 0.76163 0.90016 0.76894 0.12601 0.14016 0.13262 1.17431 0.81421 0.72347 0.61936 0.85882 0.89675 0.89583 0.04949 0.17811 0.17642 1.17431 0.81421 0.72340 0.61928 0.85927 0.89681 0.89500 0.04991 0.17893 0.17517 1.17431 0.81421 0.72342 0.61923 0.85922 0.89616 0.89560 0.04995 0.17761 0.17662 1.17431 0.81421 0.72343 0.61905 0.85939 0.89617 0.89529 0.04992 0.17810 0.17609 1.17431 0.81421 0.72351 0.61877 0.85936 0.89592 0.89557 0.04981 0.17692 0.17637 1.17431 0.81421 0.72357 0.61850 0.85931 0.89594 0.89544 0.04905 0.17648 0.17529 1.17431 0.81422 0.72387 0.61773 0.85957 0.89577 0.89553 0.04715 0.17240 0.17220 1.17432 0.81423 0.72488 0.61175 0.85866 0.89536 0.89498 0.03965 0.17023 0.16939 1.17431 0.81428 0.72450 0.60693 0.85299 0.89789 0.89765 0.04934 0.16937 0.16942 1.17427 0.81436 0.72498 0.68409 0.88543 0.90629 0.90661 0.17185 0.21421 0.21470 0.50929 0.25275 0.51039 0.27408 0.51273 0.26771 0.50998 0.24253 0.51395 0.28836 0.51299 0.25690 0.51349 0.28363 0.51400 0.29011 0.51399 0.29275 0.51369 0.28638 0.51391 0.29272 0.51385 0.28953 0.51395 0.29319 0.51388 0.29092 0.51391 0.29161 0.51392 0.29297 0.51391 0.29211 0.51393 0.29319 0.51389 0.29277 0.51389 0.29351 0.51381 0.29410 0.51382 0.29470 0.51368 0.29682 0.51368 0.29723 0.51355 0.29875 0.51357 0.29906 0.47153 0.14201 0.51420 0.29096 0.51421 0.29115 0.51097 0.27951 0.51096 0.27937 0.51143 0.27366 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.275267 -0.415250 -0.221015 0.298664 -0.471593 -0.415752 -0.403640 -0.378351 -0.389369 0.137397 -0.386767 -0.386278 -0.386323 -0.385947 -0.384756 -0.382105 -0.372749 -0.353444 -0.356677 -0.696791 0.237963 0.215529 0.219558 0.247492 0.197690 0.230115 0.202877 0.195887 0.193257 0.199931 0.193365 0.196618 0.192856 0.195200 0.194484 0.193112 0.193979 0.192872 0.193344 0.192598 0.192091 0.191484 0.189507 0.189089 0.187693 0.187377 0.386459 0.194840 0.194644 0.209524 0.209671 0.214906 0.00000 -4.71607086e-01 -1.30324660e-01 -8.22940977e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1987 -0.3313 -2.0917 2.4335 -142.3083 -124.3299 -125.1618 -10.2776 -14.7802 -0.3216 -11.7083 6.2701 5.4382 -10.2776 -14.7802 -0.3216 52.6240 -11.8190 3.6119 68.1153 -121.0243 -86.8993 52.9971 8.2443 -9.4911 11.0311 -33172.8172 -629.1378 -415.1062 -1409.5845 -594.4402 -118.0828 14.9443 81.2968 -6.1065 -5120.2086 -5267.2141 -198.3618 -23.8846 -48.6311 55.5937 0 -891.4626771 6.91E-9 2.534E-5 -8.7048337,4.6616984,4.0431353,-7.6411655,-10.9887416,-0.2391084 C01 [X(C17H32O3)] -0.4716071 -0.1303247 -0.822941 @ -0.000037195 -0.000051330 0.000017706 -0.000074070 0.000012237 0.000070517 -0.000012793 -0.000026035 0.000043430 -0.000012512 0.000177062 0.000055411 0.000000219 -0.000051908 -0.000022093 0.000034587 -0.000048030 -0.000120866 0.000016368 0.000020709 0.000011038 -0.000009294 -0.000002846 -0.000000547 0.000003792 -0.000004017 -0.000002394 0.000083127 -0.000054275 -0.000109978 0.000007920 0.000007589 0.000009286 -0.000004976 -0.000010085 -0.000008475 -0.000006141 0.000003360 0.000001492 -0.000006579 0.000002494 0.000006111 0.000008036 -0.000002482 -0.000004666 0.000002063 -0.000001331 -0.000001360 -0.000002741 0.000005776 0.000001481 -0.000000349 -0.000002232 0.000000071 0.000007786 0.000004558 0.000008191 -0.000008390 -0.000002188 -0.000004731 0.000001784 0.000003954 0.000008507 0.000002317 0.000002840 0.000002779 -0.000005854 0.000004653 0.000036345 -0.000004247 -0.000005786 0.000021249 -0.000002140 -0.000012422 -0.000005707 0.000003616 -0.000008923 -0.000000159 0.000001343 0.000000741 -0.000001073 0.000003997 0.000001865 -0.000003753 -0.000000570 -0.000000021 -0.000000234 -0.000000499 -0.000000690 0.000001517 -0.000001355 0.000000781 -0.000004263 -0.000000870 0.000000070 -0.000001607 0.000000463 -0.000000536 -0.000000097 0.000000756 0.000001624 0.000004936 0.000000549 0.000001837 0.000000370 0.000002029 0.000002719 -0.000002938 0.000001759 -0.000001420 0.000000882 0.000000073 -0.000002451 -0.000003567 -0.000001616 0.000003721 0.000002344 -0.000000375 0.000004930 -0.000002089 0.000001055 0.000000712 0.000002935 -0.000002470 -0.000000832 -0.000001885 -0.000000482 -0.000000200 0.000000007 0.000001858 0.000003331 -0.000000892 -0.000002206 0.000000842 0.000002126 0.000001140 0.000001571 -0.000001618 0.000010957 0.000006896 -0.000001920 -0.000001304 0.000006310 0.000000477 -0.000000304 0.000002137 -0.000006369 -0.000000061 0.000002704 -0.000000015 0.000002620 0.000000066 0.000001975 -0.000000826 0.000001950 0.000002114 252.18009999999987 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,12,11,9,8,7,5,6,10,4,2,3,1/CRV:16.3,19.1/rA:52OOO1CCCCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s5;s7;s8;s2s3s4;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s2;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000071976 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C17H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,12,11,9,8,7,5,6,10,4,2,3,1/CRV:16.3,19.1/rA:52OOO1CCCCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s5;s7;s8;s2s3s4;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s2;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-678.inp" -scrdir="/scratch/" chk=000071976-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000071976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000028 0.096893 0.023555 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.644785e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1389.3597065204 264 608 264 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C17H32O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,12,11,9,8,7,5,6,10,4,2,3,1/CRV:16.3,19.1/rA:52OOO1CCCCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s5;s7;s8;s2s3s4;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s2;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6060878 0.0422579 0.0418536 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 83952 LenC2= 11141 LenP2D= 34262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.02D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 233 233 234 235 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -890.912481922134 -891.105990485404 -0.193508563269 -891.276590898551 -0.170600413147 -889.752127194661 1.524463703890 -891.288726129301 -1.536598934640 -891.460439945206 -0.171713815905 -891.461642765175 -0.001202819969 -891.462625866097 -0.000983100923 -891.462739256090 -0.000113389992 -891.462748498508 -0.000009242418 -891.462656412398 0.000092086109 -891.462655987549 0.000000424850 -891.462656550794 -0.000000563246 -891.462656587313 -0.000000036519 -891.462656601231 -0.000000013918 -891.462656601960 -0.000000000729 -891.462656601982 -0.000000000022 -891.462656601971 0.000000000012 -891.462656602 18 8.868133091842e+02 -4.854488171782e+03 1.686852499475e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354256. IVT= 231886 IEndB= 231886 NGot= 4160749568 MDV= 3548699993 LenX= 3548699993 LenY= 3548629856 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621137626. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 1.80D+02 3.13D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 9.41D+01 2.79D+00. 156 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.84D-01 5.91D-02. 153 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 3.49D-05 6.28D-04. 63 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 4.46D-09 4.88D-06. 4 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 2.20D-13 4.13D-08. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.81D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 690 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.356 -2.017 169.331 8.079 -3.237 162.567 302.061 -14.211 299.705 20.932 -18.578 296.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2454.100S Thu Jun 8 04:57:25 2017 -18.82256 -18.78804 -18.78006 -10.05064 -9.98357 -9.96003 -9.90606 -9.89645 -9.89064 -9.88718 -9.88519 -9.88449 -9.88399 -9.88314 -9.88263 -9.88226 -9.88207 -9.88187 -9.88174 -9.87648 -1.03095 -0.97462 -0.94945 -0.73758 -0.72740 -0.71687 -0.70153 -0.68245 -0.66145 -0.64034 -0.61638 -0.60670 -0.58789 -0.55774 -0.53112 -0.51994 -0.51371 -0.51029 -0.50477 -0.50310 -0.47242 -0.44195 -0.42926 -0.42210 -0.41626 -0.41126 -0.41006 -0.39472 -0.38041 -0.37782 -0.37591 -0.37416 -0.36473 -0.36012 -0.35644 -0.35100 -0.34403 -0.33920 -0.33264 -0.32511 -0.31483 -0.31044 -0.30658 -0.29794 -0.29377 -0.28879 -0.28356 -0.28287 -0.28141 -0.27651 -0.27608 -0.27284 -0.27195 -0.27140 -0.26870 -0.26778 -0.24903 -0.24673 -0.22346 -0.08101 0.02179 0.02853 0.06291 0.08374 0.08709 0.08770 0.09077 0.09408 0.09688 0.10043 0.10969 0.11092 0.11771 0.12126 0.12891 0.13620 0.13809 0.14640 0.14794 0.14990 0.15359 0.15901 0.16087 0.16431 0.16523 0.16968 0.17760 0.17801 0.18188 0.18467 0.18746 0.19226 0.19337 0.19482 0.19851 0.20026 0.20187 0.20330 0.21011 0.21116 0.21732 0.22728 0.23247 0.23474 0.23781 0.24151 0.24561 0.24831 0.25242 0.26227 0.26966 0.27633 0.27987 0.28185 0.28954 0.29564 0.30100 0.30619 0.30913 0.31032 0.31168 0.31209 0.31594 0.32639 0.33277 0.33566 0.34224 0.35902 0.36370 0.36615 0.37039 0.37621 0.38514 0.39049 0.39130 0.39518 0.40090 0.41862 0.42598 0.43421 0.44551 0.45359 0.45499 0.46389 0.46697 0.47680 0.48599 0.48879 0.50064 0.50905 0.51525 0.52221 0.52585 0.53065 0.54163 0.55418 0.55690 0.56093 0.56963 0.58574 0.60685 0.63421 0.63847 0.66585 0.73377 0.73934 0.75207 0.77914 0.78739 0.81711 0.83475 0.83798 0.85139 0.86258 0.86979 0.89034 0.91511 0.92021 0.94375 0.95209 0.96187 0.96556 0.96804 0.97727 0.98607 0.99321 0.99746 1.00855 1.01715 1.02203 1.02974 1.04111 1.04368 1.08393 1.08648 1.10239 1.11698 1.12260 1.12476 1.14740 1.15035 1.16163 1.16491 1.16876 1.17138 1.17621 1.17901 1.18552 1.18745 1.18933 1.20143 1.21463 1.23669 1.27460 1.29639 1.35261 1.37329 1.41365 1.46580 1.52288 1.57494 1.58000 1.65375 1.72757 22.35712 22.48878 22.51147 22.52968 22.55936 22.57969 22.59444 22.60979 22.62807 22.64549 22.66061 22.67360 22.68262 22.68776 22.69426 22.69666 22.69737 41.44257 41.50710 41.53824 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.275265 -0.415252 -0.221020 0.298620 -0.471622 -0.415736 -0.403611 -0.378340 -0.389336 0.137433 -0.386754 -0.386256 -0.386310 -0.385932 -0.384743 -0.382093 -0.372737 -0.353434 -0.356673 -0.696778 0.237967 0.215538 0.219563 0.247492 0.197681 0.230104 0.202869 0.195879 0.193244 0.199918 0.193356 0.196610 0.192847 0.195190 0.194477 0.193104 0.193972 0.192865 0.193338 0.192591 0.192084 0.191479 0.189501 0.189083 0.187688 0.187372 0.386458 0.194837 0.194640 0.209520 0.209667 0.214903 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O C C C C C C C C C C C C C C C C C -0.275265 -0.028794 -0.221020 0.298620 -0.018117 0.051319 0.024174 0.020408 0.003826 0.137433 0.003212 0.001782 0.001271 0.000906 0.001186 0.001470 0.005848 0.021627 0.032804 -0.062688 0.00000 -4.64972594e-01 1.07225183e-01 8.30032705e-01 2.53355535e+02 -2.01722055e+00 1.69330948e+02 8.07929536e+00 -3.23710897e+00 1.62567470e+02 -4.3373 -0.0016 0.0006 0.0010 3.5674 10.0443 14.4493 15.8811 29.6129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9539 15.4625 29.4872 39.1477 40.6452 51.0854 53.8860 58.2158 80.4876 84.5628 90.3101 111.4445 113.3209 120.0003 134.7560 140.2983 150.9539 153.2371 158.4738 204.6931 231.5557 237.1902 261.5318 272.5005 295.2974 341.4419 350.8865 383.6218 429.5578 458.0627 474.8596 489.4992 504.2095 533.4807 575.6040 686.6346 702.8404 721.3459 722.0184 723.7350 728.2277 737.9490 755.4680 769.1381 788.5672 818.4787 843.1312 871.7170 887.3197 911.1241 927.0225 960.0600 975.0855 983.7997 998.3731 1002.2325 1014.1561 1024.5601 1035.8849 1040.0656 1049.0040 1061.9721 1066.1591 1076.5910 1078.2088 1080.6105 1081.3313 1087.5003 1090.9108 1123.8292 1138.0187 1180.3349 1192.1421 1197.0371 1209.1585 1221.5536 1225.1683 1240.6886 1245.1432 1258.1558 1266.3428 1275.4831 1279.4577 1284.4607 1285.1606 1289.7511 1292.1270 1294.8473 1297.8047 1299.0589 1306.4711 1320.4192 1331.1459 1342.8145 1351.1833 1352.9964 1354.8058 1356.6388 1357.6522 1363.4740 1388.4334 1454.8333 1458.4904 1458.6976 1461.0137 1461.5270 1463.8740 1464.2721 1467.5571 1471.5871 1473.6977 1476.5020 1477.4912 1480.6672 1484.3763 1487.1620 1488.5899 1648.5352 2947.4576 2947.6063 2949.0019 2949.3003 2950.7337 2951.5031 2953.4922 2956.6654 2960.4216 2963.9304 2967.6808 2969.4482 2970.7357 2981.0169 2982.9097 2985.8285 2989.8967 2995.2407 3000.3039 3002.5326 3010.2948 3018.8524 3027.0088 3034.1447 3039.9898 3044.0317 3067.2758 3067.3906 3069.8799 3070.7546 3187.3122 3524.0599 4.8086 4.6314 4.1396 1.9091 5.7359 4.4933 3.5524 1.7245 3.2471 1.6629 3.8719 1.6390 2.9549 4.4170 1.7398 2.4751 1.9196 3.7771 2.1209 3.8499 1.1128 4.1885 4.0308 4.2067 3.7772 2.6742 3.4041 3.8395 3.0997 3.5520 6.2075 3.0094 3.0788 3.3461 1.2943 4.5467 4.8531 1.0595 1.0608 1.0724 1.0934 1.1323 1.2552 3.7925 1.3286 1.4656 2.1293 1.3401 1.9003 1.2409 1.5423 1.3024 5.3979 4.0409 1.3858 4.2110 2.2031 3.0480 1.1525 3.0092 3.1779 1.3462 2.6995 2.4572 2.0631 2.2154 2.1529 1.6548 2.3714 3.0138 1.3029 1.9553 1.6657 1.3127 1.6418 1.3085 1.5219 1.3603 1.3295 1.3091 1.2985 1.2556 1.0149 1.0665 1.1928 1.1673 1.1065 1.1449 1.1093 1.1157 1.4108 1.8437 1.8243 1.5956 1.6097 1.7000 1.6727 1.6417 1.6264 3.0000 1.2173 1.1119 1.0748 1.0762 1.0731 1.0727 1.0619 1.0775 1.0843 1.0948 1.1327 1.0896 1.0429 1.0911 1.0941 1.0959 1.0948 9.1771 1.0586 1.0586 1.0590 1.0589 1.0593 1.0593 1.0595 1.0594 1.0591 1.0587 1.0585 1.0621 1.0367 1.0961 1.0966 1.0975 1.0987 1.0996 1.0705 1.0926 1.1026 1.1036 1.1039 1.1041 1.1042 1.1043 1.1007 1.1008 1.0993 1.0569 1.1176 1.0643 0.0006 0.0007 0.0021 0.0017 0.0056 0.0069 0.0061 0.0034 0.0124 0.0070 0.0186 0.0120 0.0224 0.0375 0.0186 0.0287 0.0258 0.0523 0.0314 0.0950 0.0352 0.1388 0.1624 0.1840 0.1941 0.1837 0.2469 0.3329 0.3370 0.4391 0.8247 0.4249 0.4612 0.5611 0.2527 1.2630 1.4125 0.3248 0.3258 0.3310 0.3416 0.3633 0.4221 1.3219 0.4868 0.5785 0.8918 0.6000 0.8815 0.6069 0.7809 0.7073 3.0238 2.3043 0.8138 2.4921 1.3350 1.8851 0.7287 1.9179 2.0604 0.8945 1.8079 1.6780 1.4131 1.5242 1.4832 1.1530 1.6628 2.2427 0.9942 1.6050 1.3948 1.1082 1.4143 1.1504 1.3460 1.2337 1.2145 1.2209 1.2269 1.2035 0.9789 1.0367 1.1607 1.1441 1.0885 1.1310 1.1008 1.1093 1.4188 1.8939 1.9045 1.6952 1.7315 1.8336 1.8089 1.7802 1.7662 3.2859 1.3826 1.3866 1.3470 1.3492 1.3496 1.3500 1.3407 1.3611 1.3758 1.3968 1.4494 1.3996 1.3413 1.4093 1.4203 1.4281 1.4293 14.6944 5.4184 5.4190 5.4260 5.4269 5.4341 5.4371 5.4451 5.4565 5.4689 5.4796 5.4927 5.5179 5.3905 5.7389 5.7488 5.7648 5.7867 5.8123 5.6778 5.8035 5.8867 5.9258 5.9597 5.9884 6.0124 6.0290 6.1016 6.1024 6.1037 5.8720 6.6891 7.7877 0.2052 0.1050 0.1290 0.2783 0.8923 0.5842 0.4921 0.1146 0.0998 0.0362 0.4079 0.0209 0.2175 0.1025 0.0358 0.0683 0.0806 0.5830 0.0534 1.1570 0.0136 2.9701 0.7239 3.6639 1.4904 4.6231 0.4598 8.2437 0.4402 13.8576 3.5382 3.3701 5.8525 43.8261 100.1094 35.8272 43.1406 15.6998 8.4569 7.3977 0.2239 3.7275 1.1846 4.1997 2.9011 3.6884 11.3500 2.7409 4.9570 1.4066 2.2929 4.3279 0.0793 5.4861 28.3446 0.5549 105.8144 55.2863 16.3869 15.7736 4.7101 2.0134 2.8535 0.7957 1.1886 4.1150 1.1001 52.5601 2.1352 11.5910 9.9673 0.0518 3.2532 26.7187 1.4531 0.8682 2.4069 1.4675 2.1921 1.0473 1.0951 1.8923 0.2278 0.1920 0.1263 1.9615 0.3300 2.7449 0.0960 0.4586 4.0966 3.3267 2.6556 2.1884 0.3428 0.2153 0.7055 0.2358 0.1951 23.4905 11.2972 6.6906 0.0023 0.2879 0.0296 0.3421 0.1027 0.1093 0.3115 0.7797 1.8187 1.9749 12.0012 1.6785 2.1884 6.8569 46.2285 231.2789 0.0064 0.0395 0.0055 0.1540 0.2482 0.6504 0.2019 5.3760 0.3773 135.4969 176.4254 110.4513 37.5834 0.3450 0.5899 0.7077 0.6037 0.2066 16.2746 8.5346 2.0171 0.6926 5.6674 3.1104 19.3569 341.5811 19.0105 114.3182 55.7459 39.6567 11.9338 36.1409 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 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